SEQ2FUN

BioLiP

PDB CCD ID: A8N
Number of entries in BioLiP: 1
Chemical formula: C21 H33 N3
InChI: InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2
InChIKey: LFBAUYQQFKFFCF-UHFFFAOYSA-P
SMILES:
SoftwareSMILES
ACDLabs 10.04c2c1c(c3c([nH+]c1ccc2)CCCC3)NCCCCCCCC[NH3+]
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCCCCCCCC[NH3+]
CACTVS 3.341[NH3+]CCCCCCCCNc1c2CCCCc2[nH+]c3ccccc13
Name:N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE;
(9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM
DrugBank: DB04617
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).